3-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid

C23H22N2O5S — CID 68688702

IUPAC3-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(CCc3cccc(C(=O)O)c3)c2)cc1
InChIInChI=1S/C23H22N2O5S/c1-16(26)24-20-10-12-22(13-11-20)31(29,30)25-21-7-3-5-18(15-21)9-8-17-4-2-6-19(14-17)23(27)28/h2-7,10-15,25H,8-9H2,1H3,(H,24,26)(H,27,28)
InChIKeyJWTFBVWUGGVMLY-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.93
Rot. Bonds8

About 3-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid

3-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 68688702) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is 3-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID68688702
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name3-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(CCc3cccc(C(=O)O)c3)c2)cc1
InChIInChI=1S/C23H22N2O5S/c1-16(26)24-20-10-12-22(13-11-20)31(29,30)25-21-7-3-5-18(15-21)9-8-17-4-2-6-19(14-17)23(27)28/h2-7,10-15,25H,8-9H2,1H3,(H,24,26)(H,27,28)
InChIKeyJWTFBVWUGGVMLY-UHFFFAOYSA-N
XLogP3.93
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68686933
3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688780
3-[(4-acetamidophenyl)sulfonylamino]-N-benzylbenzamide
CID 17377321
3-[(3-propylphenyl)sulfonylamino]benzoic acid
CID 171621009
3-[2-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689417
3-[(4-acetamidophenyl)sulfonylamino]-N-methylbenzamide
CID 31580637
3-[2-[4-[(4-ethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 157114647
N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 1069109
N-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]-2,2-dimethylpropanamide
CID 1026291
3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68687740
3-[(4-chlorophenyl)sulfonylamino]benzoic acid
CID 773554
2-[2-[3-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688369

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 3-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid (CID 68688702) is 3-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid is CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(CCc3cccc(C(=O)O)c3)c2)cc1.
What is the InChIKey of 3-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is JWTFBVWUGGVMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-16(26)24-20-10-12-22(13-11-20)31(29,30)25-21-7-3-5-18(15-21)9-8-17-4-2-6-19(14-17)23(27)28/h2-7,10-15,25H,8-9H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 3-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
3-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 438.51 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 68688702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).